0.1.0

📦 Uncategorized

• Added and run pre-commit hooks
  • PR: #2
• Better Packaging
  • PR: #3
• Minor fixes
  • PR: #4
• Fix for multiprocessing with npz file
  • PR: #6
• Adding datasets
  • PR: #10
• Documentation
  • PR: #8
• Basic unit conversion for experiments
  • PR: #11
• New datasets
  • PR: #16
• Isolated at en
  • PR: #18
• Add func
  • PR: #29
• Change format
  • PR: #30
• Updated Dummy Dataset shape of energy stats
  • PR: #32
• Merging tmqm branch
  • PR: #33
• Improvements to Dummy Dataset
  • PR: #34
• Refactoring
  • PR: #38
• Qm9mx
  • PR: #44
• Interaction Datasets
  • PR: #40
• fixed error in base class
  • PR: #49
• removed two comments and fixed progress bar
  • PR: #50
• Interaction
  • PR: #52
• Regression module for isolated atoms energies
  • PR: #45
• Revmd17
  • PR: #48
• SpiceV2
  • PR: #51
• py3.8 compatibility, manual fixes to atom energies
  • PR: #75
• Descriptors and some other stuff WIP
  • PR: #67
• XYZ operations
  • PR: #70
• Refactoring by p
  • PR: #72
• Statistics abstraction pattern
  • PR: #74
• torch/jax Dataloader support
  • PR: #55
• Bug Fixes and Component-wise Force Simplification
  • PR: #78
• Interaction dataset refactoring
  • PR: #79
• Quality of Lifes changes
  • PR: #80
• SpiceVL2
  • PR: #81
• fix small bug with DES subsets
  • PR: #82
• Float64 conversion
  • PR: #83
• Atom energy classes
  • PR: #85
• fix metcalf dataset energies and reupload
  • PR: #91
• [WIP] Clean previous merge issues
  • PR: #99
• Units improvements
  • PR: #100
• Release and update main
  • PR: #98
• fix: Remove compromised link to polyfill.io
  • PR: #101
• Improvs
  • PR: #106